5-hept-6-enylsulfonyl-2-methoxybenzoic acid

C15H20O5S — CID 107007603

IUPAC5-hept-6-enylsulfonyl-2-methoxybenzoic acid
SMILESC=CCCCCCS(=O)(=O)c1ccc(OC)c(C(=O)O)c1
InChIInChI=1S/C15H20O5S/c1-3-4-5-6-7-10-21(18,19)12-8-9-14(20-2)13(11-12)15(16)17/h3,8-9,11H,1,4-7,10H2,2H3,(H,16,17)
InChIKeyUELIIIIPLLZKQQ-UHFFFAOYSA-N
MW312.39 g/mol
LogP2.91
Rot. Bonds9

About 5-hept-6-enylsulfonyl-2-methoxybenzoic acid

5-hept-6-enylsulfonyl-2-methoxybenzoic acid (PubChem CID 107007603) has the molecular formula C15H20O5S and a molecular weight of 312.39 g/mol. Its IUPAC name is 5-hept-6-enylsulfonyl-2-methoxybenzoic acid.

Molecular Properties

Compound Name5-hept-6-enylsulfonyl-2-methoxybenzoic acid
PubChem CID107007603
Molecular FormulaC15H20O5S
Molecular Weight312.39 g/mol
Exact Mass312.10
IUPAC Name5-hept-6-enylsulfonyl-2-methoxybenzoic acid
SMILESC=CCCCCCS(=O)(=O)c1ccc(OC)c(C(=O)O)c1
InChIInChI=1S/C15H20O5S/c1-3-4-5-6-7-10-21(18,19)12-8-9-14(20-2)13(11-12)15(16)17/h3,8-9,11H,1,4-7,10H2,2H3,(H,16,17)
InChIKeyUELIIIIPLLZKQQ-UHFFFAOYSA-N
XLogP2.91
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-[3-(dimethylamino)propylsulfonyl]-2-methoxybenzoic acid
CID 114525746
2-methoxy-5-(4,4,4-trifluorobutylsulfonyl)benzoic acid
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2-methoxy-5-pent-4-ynylsulfonylbenzoic acid
CID 113374200
4-bromo-2-hept-6-enylsulfonyl-1-methoxybenzene
CID 23466497
5-decylsulfonyl-2-propan-2-yloxybenzoic acid
CID 150223089
5-benzylsulfonyl-2-methoxybenzoic acid
CID 23202792
2-pent-4-enoxy-5-sulfamoylbenzoic acid
CID 79114371
5-(2-ethylbutylsulfonyl)-2-methoxybenzoic acid
CID 82928650
2-hept-6-enoxy-5-methylbenzoic acid
CID 107005947
2-methoxy-5-[2-(methylamino)-2-oxoethyl]sulfonylbenzoic acid
CID 43323058
5-hept-6-enylsulfonyl-2,4-dimethylbenzoic acid
CID 107007621
2-(cyclopropylmethoxy)-5-nonylsulfonylbenzoic acid
CID 150593575

Frequently Asked Questions

What is the IUPAC name of 5-hept-6-enylsulfonyl-2-methoxybenzoic acid?
The IUPAC name of 5-hept-6-enylsulfonyl-2-methoxybenzoic acid (CID 107007603) is 5-hept-6-enylsulfonyl-2-methoxybenzoic acid.
What is the SMILES notation for 5-hept-6-enylsulfonyl-2-methoxybenzoic acid?
The canonical SMILES for 5-hept-6-enylsulfonyl-2-methoxybenzoic acid is C=CCCCCCS(=O)(=O)c1ccc(OC)c(C(=O)O)c1.
What is the InChIKey of 5-hept-6-enylsulfonyl-2-methoxybenzoic acid?
The InChIKey is UELIIIIPLLZKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5S/c1-3-4-5-6-7-10-21(18,19)12-8-9-14(20-2)13(11-12)15(16)17/h3,8-9,11H,1,4-7,10H2,2H3,(H,16,17).
What are the key properties of 5-hept-6-enylsulfonyl-2-methoxybenzoic acid?
5-hept-6-enylsulfonyl-2-methoxybenzoic acid has a molecular weight of 312.39 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hept-6-enylsulfonyl-2-methoxybenzoic acid is sourced from PubChem (CID 107007603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).